ID: ALA2270013
Chembl Id: CHEMBL2270013
PubChem CID: 76334089
Max Phase: Preclinical
Molecular Formula: C13H11F3N2S3
Molecular Weight: 348.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CSC(=S)/N=c1/sc(C)cn1-c1cccc(C(F)(F)F)c1
Standard InChI: InChI=1S/C13H11F3N2S3/c1-8-7-18(11(21-8)17-12(19)20-2)10-5-3-4-9(6-10)13(14,15)16/h3-7H,1-2H3/b17-11+
Standard InChI Key: VXEVMGQRFHJSTJ-GZTJUZNOSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 348.44 | Molecular Weight (Monoisotopic): 348.0036 | AlogP: 4.41 | #Rotatable Bonds: 1 |
| Polar Surface Area: 17.29 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.37 | CX LogD: 5.37 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.71 | Np Likeness Score: -1.91 |
| 1. Sanemitsu Y, Kawamura S, Satoh J, Katayama T, Hashimoto S. (2006) Synthesis and herbicidal activity of 2-acylimino-3-phenyl-1,3-thiazolines—A new family of bleaching herbicides—, 31 (3): [10.1584/jpestics.31.305] |
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